Author/Authors :
Suzuki، نويسنده , , Yoshi-ichi and Asai، نويسنده , , Shigeko and Kobayashi، نويسنده , , Katsushi and Noro، نويسنده , , Takeshi and Sasaki، نويسنده , , Fukashi and Tatewaki، نويسنده , , Hiroshi، نويسنده ,
Abstract :
Global potential curves have been obtained for the ground state and low-lying states of the Sc dimer with state averaged complete active space self-consistent field and multireference configuration interaction calculations. The obtained curves are smooth over a wide range of internuclear distances. The calculated spectroscopic constants of the ground state agree well with experiment. The configurations arising from the 4F + 4F atomic limit become predominant in the bonding region for the second and third states.
